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CHEBI:27842 - sulfoglucobrassicin

ChEBI IDCHEBI:27842
ChEBI Namesulfoglucobrassicin
Stars
DefinitionAn indolylmethylglucosinolic acid that is glucobrassicin bearing an additional sulfo group on the indole nitrogen.
Secondary ChEBI IDsCHEBI:291, CHEBI:18639
Last Modified23 July 2014
DownloadsMolfile
FormulaC16H20N2O12S3
Net Charge0
Average Mass528.539
Monoisotopic Mass528.01784
SMILESO=S(=O)(O)ON=C(Cc1cn(S(=O)(=O)O)c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/t11-,13-,14+,15-,16+/m1/s1
InChIKeyJZFQZINWXSEVSO-JZYAIQKZSA-N
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
sulfoglucobrassicin (CHEBI:27842) has functional parent glucobrassicin (CHEBI:29028)
sulfoglucobrassicin (CHEBI:27842) is a indolyl carbohydrate (CHEBI:24821)
sulfoglucobrassicin (CHEBI:27842) is a indolylmethylglucosinolic acid (CHEBI:79364)
sulfoglucobrassicin (CHEBI:27842) is conjugate acid of sulfoglucobrassicin(1−) (CHEBI:79365)
Incoming Relation(s)
sulfoglucobrassicin(1−) (CHEBI:79365) is conjugate base of sulfoglucobrassicin (CHEBI:27842)
IUPAC Name 
1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
(N-Sulfoindol-3-yl)methylglucosinolateKEGG COMPOUND
glucobrassicin-1-sulfonateChEBI
Manual XrefsDatabases
C08428KEGG COMPOUND
C00001489KNApSAcK
Registry NumbersSources
CAS:29702-28-1KEGG COMPOUND
Citations